N-[(3,4-dimethoxyphenyl)methyl]-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 212759
• 分子式: C24H23NO6
• 平均质量: 421.44252
• 单一同位素质量: 421.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3)occ2C)ccc1OC
• InChI: InChI=1S/C24H23NO6/c1-13-12-30-20-10-21-17(8-16(13)20)14(2)18(24(27)31-21)9-23(26)25-11-15-5-6-19(28-3)22(7-15)29-4/h5-8,10,12H,9,11H2,1-4H3,(H,25,26)
• InChIKey: MJXMPGBJZINLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164268669
• PubChem CID: 2983831

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.556264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1010404
• LogD (pH = 7.4): 3.1010404
• Log P: 3.1010404
• 摩尔折射率: 114.5943 cm^3
• 极化性: 45.04069 Å^3
• 极化表面积: 87.0 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds